In the current study, by employing first-principles computations, adsorption behavior of letrozole (LET) was investigated on pristine graphdiyne nanosheet (GDY) as well Si-doped (SiGDY). According to energy, charge transfer value, and change in bang gap tendency GDY towards LET is insignificant. However, interaction with SiGDY strong energy approximately − 19.20 kcal/mol. addition, associated e...